[(4-methanesulfonylphenyl)methyl](methyl)[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amine

• ChemBase编号: 343951
• 分子式: C20H26N2O2S
• 平均质量: 358.49764
• 单一同位素质量: 358.17149908
• SMILES: S(=O)(=O)(c1ccc(CN(Cc2cc3c(N(CCC3)C)cc2)C)cc1)C
• Canonical SMILES: CN(Cc1ccc2c(c1)CCCN2C)Cc1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C20H26N2O2S/c1-21(14-16-6-9-19(10-7-16)25(3,23)24)15-17-8-11-20-18(13-17)5-4-12-22(20)2/h6-11,13H,4-5,12,14-15H2,1-3H3
• InChIKey: RZOVUSGTVMRKMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-methanesulfonylphenyl)methyl](methyl)[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]amine
• IUPAC传统名: [(4-methanesulfonylphenyl)methyl](methyl)[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]amine
• 别名: N-methyl-1-[4-(methylsulfonyl)phenyl]-N-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.698076
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5358384
• LogD (pH = 7.4): 2.9270792
• Log P: 3.0719252
• 摩尔折射率: 105.5561 cm^3
• 极化性: 40.646053 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.31
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5